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root/group/trunk/OOPSE/libmdtools/SimState.cpp
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Comparing trunk/OOPSE/libmdtools/SimState.cpp (file contents):
Revision 670 by mmeineke, Thu Aug 7 21:47:18 2003 UTC vs.
Revision 1452 by tim, Mon Aug 23 15:11:36 2004 UTC

# Line 1 | Line 1
1 < #include <cstdlib>
2 < #include <cstdio>
1 > #include <iostream>
2  
3 + #include <stdlib.h>
4 + #include <stdio.h>
5 +
6   #include "simError.h"
7   #include "SimState.hpp"
8  
# Line 35 | Line 37 | void SimState::createArrays (int the_nElements) {
37  
38   void SimState::createArrays (int the_nElements) {
39    int i, index3, index9;
40 <  
40 >
41    if( arraysAllocated ){
42  
43      sprintf( painCave.errMsg,
# Line 54 | Line 56 | void SimState::createArrays (int the_nElements) {
56    Amat = new double[nElements*9];
57    mu   = new double[nElements];
58    ul   = new double[nElements*3];
59 +  quat = new double[nElements*4];
60    
61    // init directional values to zero
62    
# Line 82 | Line 85 | void SimState::createArrays (int the_nElements) {
85      ul[index3+0] = 1.0;
86      ul[index3+1] = 0.0;
87      ul[index3+2] = 0.0;
88 +
89 +    quat[i*4] = 1.0;
90 +    quat[i*4+1] = 0.0;
91 +    quat[i*4+2] = 0.0;
92 +    quat[i*4+3] = 0.0;
93 +    
94    }
95  
96    arraysAllocated = true;
# Line 104 | Line 113 | void SimState::destroyArrays( void ){
113    Amat = NULL;
114    mu   = NULL;
115    ul   = NULL;
116 +  quat = NULL;
117  
118 +
119    arraysAllocated = false;
120    nElements = 0;
121   }
# Line 116 | Line 127 | void SimState::getAtomPointers( int index,
127                                  double** the_trq,
128                                  double** the_Amat,
129                                  double** the_mu,
130 <                                double** the_ul ){
130 >                                double** the_ul,
131 >                                double** the_quat){
132    int index3, index9;
133  
134    if( arraysAllocated ){
# Line 131 | Line 143 | void SimState::getAtomPointers( int index,
143      *the_Amat = &(Amat[index9]);
144      *the_mu   = &(mu[index]);
145      *the_ul   = &(ul[index3]);
146 +    *the_quat = &(quat[index*4]);
147    }
148    else{
149  

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